3-hydroxy-2-methylpyran-4-one;3-hydroxypyran-2-one

C11H10O6 — CID 87865031

IUPAC3-hydroxy-2-methylpyran-4-one;3-hydroxypyran-2-one
SMILESCc1occc(=O)c1O.O=c1occcc1O
InChIInChI=1S/C6H6O3.C5H4O3/c1-4-6(8)5(7)2-3-9-4;6-4-2-1-3-8-5(4)7/h2-3,8H,1H3;1-3,6H
InChIKeyMNBSJPBCHJAIFE-UHFFFAOYSA-N
MW238.19 g/mol
LogP1.00
Rot. Bonds

About 3-hydroxy-2-methylpyran-4-one;3-hydroxypyran-2-one

3-hydroxy-2-methylpyran-4-one;3-hydroxypyran-2-one (PubChem CID 87865031) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 3-hydroxy-2-methylpyran-4-one;3-hydroxypyran-2-one.

Molecular Properties

Compound Name3-hydroxy-2-methylpyran-4-one;3-hydroxypyran-2-one
PubChem CID87865031
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name3-hydroxy-2-methylpyran-4-one;3-hydroxypyran-2-one
SMILESCc1occc(=O)c1O.O=c1occcc1O
InChIInChI=1S/C6H6O3.C5H4O3/c1-4-6(8)5(7)2-3-9-4;6-4-2-1-3-8-5(4)7/h2-3,8H,1H3;1-3,6H
InChIKeyMNBSJPBCHJAIFE-UHFFFAOYSA-N
XLogP1.00
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylpyran-4-one;3-hydroxypyran-2-one?
The IUPAC name of 3-hydroxy-2-methylpyran-4-one;3-hydroxypyran-2-one (CID 87865031) is 3-hydroxy-2-methylpyran-4-one;3-hydroxypyran-2-one.
What is the SMILES notation for 3-hydroxy-2-methylpyran-4-one;3-hydroxypyran-2-one?
The canonical SMILES for 3-hydroxy-2-methylpyran-4-one;3-hydroxypyran-2-one is Cc1occc(=O)c1O.O=c1occcc1O.
What is the InChIKey of 3-hydroxy-2-methylpyran-4-one;3-hydroxypyran-2-one?
The InChIKey is MNBSJPBCHJAIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3.C5H4O3/c1-4-6(8)5(7)2-3-9-4;6-4-2-1-3-8-5(4)7/h2-3,8H,1H3;1-3,6H.
What are the key properties of 3-hydroxy-2-methylpyran-4-one;3-hydroxypyran-2-one?
3-hydroxy-2-methylpyran-4-one;3-hydroxypyran-2-one has a molecular weight of 238.19 g/mol, XLogP of 1.00, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylpyran-4-one;3-hydroxypyran-2-one is sourced from PubChem (CID 87865031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).